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Compile Data Set for Download or QSAR

Found 25 hits of ki for UniProtKB: P90518   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50117542
PNG
(2-Amino-4-[1-(hydroxycarbamoylmethyl-carbamoyl)-3-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NO
Show InChI InChI=1S/C13H24N4O6/c1-7(2)5-9(12(20)15-6-11(19)17-23)16-10(18)4-3-8(14)13(21)22/h7-9,23H,3-6,14H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)/t8-,9-/m0/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant against amidase free Glutathionylspermidine Synthetase mutant (C79A)

Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50060962
PNG
(2-Amino-4-[1-({[3-(4-amino-butylamino)-propoxy]-hy...)
Show SMILES C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCP([O-])(=O)OCCC[NH2+]CCCC[NH3+]
Show InChI InChI=1S/C16H34N5O7P/c1-12(21-14(22)6-5-13(18)16(24)25)15(23)20-11-29(26,27)28-10-4-9-19-8-3-2-7-17/h12-13,19H,2-11,17-18H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/p+1/t12-,13-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Glutathionylspermidine synthetase

J Med Chem 40: 3842-50 (1997)


Article DOI: 10.1021/jm970414b
BindingDB Entry DOI: 10.7270/Q2MP53XB
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118638
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C17H32N6O6/c1-9(2)8-12(22-13(24)6-5-10(18)15(26)27)14(25)23-11(16(28)29)4-3-7-21-17(19)20/h9-12H,3-8,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
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 6.40E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118638
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C17H32N6O6/c1-9(2)8-12(22-13(24)6-5-10(18)15(26)27)14(25)23-11(16(28)29)4-3-7-21-17(19)20/h9-12H,3-8,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
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 6.40E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118640
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-amino-1-carboxy-ethylc...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C14H26N4O6/c1-7(2)5-9(12(20)18-10(6-15)14(23)24)17-11(19)4-3-8(16)13(21)22/h7-10H,3-6,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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 7.20E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
In vitro binding affinity for Histamine H3 receptor

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118640
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-amino-1-carboxy-ethylc...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C14H26N4O6/c1-7(2)5-9(12(20)18-10(6-15)14(23)24)17-11(19)4-3-8(16)13(21)22/h7-10H,3-6,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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 7.20E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118642
PNG
(5-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C16H30N4O6/c1-9(2)8-12(19-13(21)6-5-10(18)15(23)24)14(22)20-11(16(25)26)4-3-7-17/h9-12H,3-8,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
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 1.00E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118642
PNG
(5-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C16H30N4O6/c1-9(2)8-12(19-13(21)6-5-10(18)15(23)24)14(22)20-11(16(25)26)4-3-7-17/h9-12H,3-8,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
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 1.00E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118643
PNG
((S)-2-Amino-4-[1-((S)-(S)-3-amino-1-carboxy-propyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCN)C(O)=O
Show InChI InChI=1S/C15H28N4O6/c1-8(2)7-11(13(21)19-10(5-6-16)15(24)25)18-12(20)4-3-9(17)14(22)23/h8-11H,3-7,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11-/m0/s1
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 1.04E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118643
PNG
((S)-2-Amino-4-[1-((S)-(S)-3-amino-1-carboxy-propyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCN)C(O)=O
Show InChI InChI=1S/C15H28N4O6/c1-8(2)7-11(13(21)19-10(5-6-16)15(24)25)18-12(20)4-3-9(17)14(22)23/h8-11H,3-7,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11-/m0/s1
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 1.04E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118644
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-2-hydroxy-ethy...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C14H25N3O7/c1-7(2)5-9(12(20)17-10(6-18)14(23)24)16-11(19)4-3-8(15)13(21)22/h7-10,18H,3-6,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118644
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-2-hydroxy-ethy...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C14H25N3O7/c1-7(2)5-9(12(20)17-10(6-18)14(23)24)16-11(19)4-3-8(15)13(21)22/h7-10,18H,3-6,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50060962
PNG
(2-Amino-4-[1-({[3-(4-amino-butylamino)-propoxy]-hy...)
Show SMILES C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCP([O-])(=O)OCCC[NH2+]CCCC[NH3+]
Show InChI InChI=1S/C16H34N5O7P/c1-12(21-14(22)6-5-13(18)16(24)25)15(23)20-11-29(26,27)28-10-4-9-19-8-3-2-7-17/h12-13,19H,2-11,17-18H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/p+1/t12-,13-/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Glutathionylspermidine synthetase from Escherichia coli, value taken from literature

J Med Chem 40: 3842-50 (1997)


Article DOI: 10.1021/jm970414b
BindingDB Entry DOI: 10.7270/Q2MP53XB
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50060963
PNG
(O-Methyl-N-[3-[N-(4-aminobutyl)amino]propyl][[(glu...)
Show SMILES COP(=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H]([NH3+])C([O-])=O)NCCC[NH2+]CCCC[NH3+]
Show InChI InChI=1S/C17H37N6O6P/c1-13(23-15(24)7-6-14(19)17(26)27)16(25)21-12-30(28,29-2)22-11-5-10-20-9-4-3-8-18/h13-14,20H,3-12,18-19H2,1-2H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/p+2/t13-,14-,30?/m0/s1
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 2.40E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Glutathionylspermidine synthetase. Values from different publications.

J Med Chem 40: 3842-50 (1997)


Article DOI: 10.1021/jm970414b
BindingDB Entry DOI: 10.7270/Q2MP53XB
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118641
PNG
(6-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C17H32N4O6/c1-10(2)9-13(20-14(22)7-6-11(19)16(24)25)15(23)21-12(17(26)27)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-/m0/s1
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 2.70E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118641
PNG
(6-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C17H32N4O6/c1-10(2)9-13(20-14(22)7-6-11(19)16(24)25)15(23)21-12(17(26)27)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-/m0/s1
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 2.70E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118639
PNG
(6-(4-Amino-butylamino)-2-[(S)-2-((S)-4-amino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCCN)C(O)=O
Show InChI InChI=1S/C21H41N5O6/c1-14(2)13-17(25-18(27)9-8-15(23)20(29)30)19(28)26-16(21(31)32)7-3-5-11-24-12-6-4-10-22/h14-17,24H,3-13,22-23H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-/m0/s1
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 3.20E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118639
PNG
(6-(4-Amino-butylamino)-2-[(S)-2-((S)-4-amino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCCN)C(O)=O
Show InChI InChI=1S/C21H41N5O6/c1-14(2)13-17(25-18(27)9-8-15(23)20(29)30)19(28)26-16(21(31)32)7-3-5-11-24-12-6-4-10-22/h14-17,24H,3-13,22-23H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-/m0/s1
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 3.20E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118645
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCN)C(O)=O
Show InChI InChI=1S/C20H39N5O6/c1-13(2)12-16(24-17(26)8-7-14(22)19(28)29)18(27)25-15(20(30)31)6-3-4-10-23-11-5-9-21/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t14-,15-,16-/m0/s1
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 3.30E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50118645
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCN)C(O)=O
Show InChI InChI=1S/C20H39N5O6/c1-13(2)12-16(24-17(26)8-7-14(22)19(28)29)18(27)25-15(20(30)31)6-3-4-10-23-11-5-9-21/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t14-,15-,16-/m0/s1
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 3.30E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata

Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50288580
PNG
((S)-4-Amino-4-[(S)-3-methyl-1-(phosphonomethyl-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C12H24N3O7P/c1-7(2)5-9(12(19)14-6-23(20,21)22)15-11(18)8(13)3-4-10(16)17/h7-9H,3-6,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)(H2,20,21,22)/t8-,9-/m0/s1
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 6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for linear non-competitive inhibitory activity against glutathionylspermidine synthetase.

Bioorg Med Chem Lett 6: 253-258 (1996)


Article DOI: 10.1016/0960-894X(96)00001-7
BindingDB Entry DOI: 10.7270/Q2T72HF8
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50117547
PNG
(2-Amino-4-[3-methyl-1-(phosphonomethyl-carbamoyl)-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C12H24N3O7P/c1-7(2)5-9(11(17)14-6-23(20,21)22)15-10(16)4-3-8(13)12(18)19/h7-9H,3-6,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t8-,9-/m0/s1
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 6.00E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme

Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50117544
PNG
(2-amino-4-(1-dihydroxyboronylmethylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCB(O)O
Show InChI InChI=1S/C12H24BN3O6/c1-7(2)5-9(11(18)15-6-13(21)22)16-10(17)4-3-8(14)12(19)20/h7-9,21-22H,3-6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-/m0/s1
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 8.10E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme

Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50117544
PNG
(2-amino-4-(1-dihydroxyboronylmethylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCB(O)O
Show InChI InChI=1S/C12H24BN3O6/c1-7(2)5-9(11(18)15-6-13(21)22)16-10(17)4-3-8(14)12(19)20/h7-9,21-22H,3-6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-/m0/s1
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 8.10E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Concentration of the compound required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme

Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)		BDBM50288579
PNG
((S)-4-Amino-4-[(S)-2-methyl-1-(phosphonomethyl-car...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C11H22N3O7P/c1-6(2)9(11(18)13-5-22(19,20)21)14-10(17)7(12)3-4-8(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,18)(H,14,17)(H,15,16)(H2,19,20,21)/t7-,9-/m0/s1
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 2.90E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for linear non-competitive inhibitory activity against glutathionylspermidine synthetase.

Bioorg Med Chem Lett 6: 253-258 (1996)


Article DOI: 10.1016/0960-894X(96)00001-7
BindingDB Entry DOI: 10.7270/Q2T72HF8
More data for this
Ligand-Target Pair